2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide

C17H22BrNO3 — CID 55406857

IUPAC2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(NC(=O)Cc2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C17H22BrNO3/c1-11-2-4-13(5-3-11)19-17(20)9-12-8-15-16(10-14(12)18)22-7-6-21-15/h8,10-11,13H,2-7,9H2,1H3,(H,19,20)
InChIKeyCCQGJISZJYAALU-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.46
Rot. Bonds3

About 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide (PubChem CID 55406857) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide
PubChem CID55406857
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(NC(=O)Cc2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C17H22BrNO3/c1-11-2-4-13(5-3-11)19-17(20)9-12-8-15-16(10-14(12)18)22-7-6-21-15/h8,10-11,13H,2-7,9H2,1H3,(H,19,20)
InChIKeyCCQGJISZJYAALU-UHFFFAOYSA-N
XLogP3.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide (CID 55406857) is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide is CC1CCC(NC(=O)Cc2cc3c(cc2Br)OCCO3)CC1.
What is the InChIKey of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide?
The InChIKey is CCQGJISZJYAALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-11-2-4-13(5-3-11)19-17(20)9-12-8-15-16(10-14(12)18)22-7-6-21-15/h8,10-11,13H,2-7,9H2,1H3,(H,19,20).
What are the key properties of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide?
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide has a molecular weight of 368.27 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 55406857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).